1-[2-azanyl-6-[[3,4-bis(oxidanyl)phenyl]methyl-methyl-amino]purin-9-yl]propan-2-yloxymethylphosphonic acid

Systemtic Name: 1-[2-azanyl-6-[[3,4-bis(oxidanyl)phenyl]methyl-methyl-amino]purin-9-yl]propan-2-yloxymethylphosphonic acid Openeye Name: [2-[2-amino-6-[(3,4-dihydroxyphenyl)methyl-methyl-amino]purin-9-yl]-1-methyl-ethoxy]methylphosphonic acid CAS Name: 1-[2-amino-6-[(3,4-dihydroxyphenyl)methyl-methylamino]-9-purinyl]propan-2-yloxymethylphosphonic acid IUPAC Name: 1-[2-amino-6-[(3,4-dihydroxyphenyl)methyl-methylamino]purin-9-yl]propan-2-yloxymethylphosphonic acid Traditional Name: [2-[2-amino-6-[methyl(protocatechuyl)amino]purin-9-yl]-1-methyl-ethoxy]methylphosphonic acid Formula: C17H23N6O6P MolecularWeight: 438.374881

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C=NC2=C1N=C(N=C2N(C)CC3=CC(=C(C=C3)O)O)N)OCP(=O)(O)O

Isomeric SMILES

CC(CN1C=NC2=C1N=C(N=C2N(C)CC3=CC(=C(C=C3)O)O)N)OCP(=O)(O)O

InChI

InChI=1S/C17H23N6O6P/c1-10(29-9-30(26,27)28)6-23-8-19-14-15(20-17(18)21-16(14)23)22(2)7-11-3-4-12(24)13(25)5-11/h3-5,8,10,24-25H,6-7,9H2,1-2H3,(H2,18,20,21)(H2,26,27,28)